Molecular Energy and Force Prediction on ISO17 known molecules unknown conformation
0.1Energy MAE (kcal/mol)PhysNet
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| PhysNetruns=average of 52019.02 | 0.1 | 0.12 | |
| PhysNet-ens5ensemble=5 models2019.02 | 0.1 | 0.08 | |
| SchNetTraining targets=energy+forces2017.06 | 0.36 | 1 | |
| SchNet2019.02 | 0.36 | 1 | |
| SchNetTraining targets=energy2017.06 | 0.52 | 4.13 | |
| mean predictor2017.06 | 14.89 | 19.56 |